#!/bin/sh

info='
   mcsrlda_sym
   -------------
   Molecule:         N2  
   Wave Function:    srDFT MC-srLDA (mu=0.4)    
   Test Purpose:     Check srLDA functional at the (long-range) MCSCF level w/symmetry. 
                     Basis : cc-pVDZ
'

molecule='BASIS
cc-pVDZ
N2

    1    3  X  Y  Za
        7.    1
N     0.0000000000000000  0.0000000000000000  2.25000
'

dalton='**DALTON INPUT
.RUN WAVE FUNCTION
**WAVE FUNCTIONS
.HFSRDFT
.MCSRDFT
.SRFUN
SRXLDA SRCLDA
*SCF INPUT
.THRESHOLD
1.d-3
.DOUBLY OCCUPIED
3 1 1 0 2 0 0 0
*CI INPUT
.STATE
1
.MAX ITERATION
60
*CI VECTOR
.SELECT
1
*CONFIGURATION INPUT
.SYMMETRI
1
.SPIN MUL
1
.INACTIVE
1 0 0 0 1 0 0 0
.CAS SPACE
2 1 1 0 2 1 1 0
.ELECTRONS
10
*OPTIMIZATION
.MAX MACRO
40
.THRESHOLD
1.d-3
*PRINT
*ORBITAL INPUT
.NOSUPSYM
**INTEGRALS
.NOSUP
*TWOINT
.DOSRIN
.ERF
0.4
**END OF INPUT
'

test='
check_scfsrdft_energy MC-SRDFT -108.111963232102 5e-7
'                    

. ./functions || { echo "'functions' library not found." ; exit 1; }
check_gen_input "$0" "$info" "$molecule" "$dalton" "$test"
